4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid

C19H21N5O4S — CID 166840006

IUPAC4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
SMILESCONc1ccc(C(=O)C2(S/C(=N/N)N(N)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C19H21N5O4S/c1-28-23-14-6-2-12(3-7-14)16(25)19(10-11-19)29-18(22-20)24(21)15-8-4-13(5-9-15)17(26)27/h2-9,23H,10-11,20-21H2,1H3,(H,26,27)/b22-18+
InChIKeySGKREJUAWGBCKL-RELWKKBWSA-N
MW415.48 g/mol
LogP2.42
Rot. Bonds7

About 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid

4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid (PubChem CID 166840006) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
PubChem CID166840006
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
SMILESCONc1ccc(C(=O)C2(S/C(=N/N)N(N)c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C19H21N5O4S/c1-28-23-14-6-2-12(3-7-14)16(25)19(10-11-19)29-18(22-20)24(21)15-8-4-13(5-9-15)17(26)27/h2-9,23H,10-11,20-21H2,1H3,(H,26,27)/b22-18+
InChIKeySGKREJUAWGBCKL-RELWKKBWSA-N
XLogP2.42
TPSA143.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The IUPAC name of 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid (CID 166840006) is 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid.
What is the SMILES notation for 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The canonical SMILES for 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid is CONc1ccc(C(=O)C2(S/C(=N/N)N(N)c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The InChIKey is SGKREJUAWGBCKL-RELWKKBWSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-28-23-14-6-2-12(3-7-14)16(25)19(10-11-19)29-18(22-20)24(21)15-8-4-13(5-9-15)17(26)27/h2-9,23H,10-11,20-21H2,1H3,(H,26,27)/b22-18+.
What are the key properties of 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid has a molecular weight of 415.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid is sourced from PubChem (CID 166840006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).